Project name: b5a8352db1ca7df [mutate: FK98A]

Chain sequence(s)	A: MDFTERLDRLVKFAKEIAKFFKESGDPDFANSVDNVLGHYENIRKAFKHGDPARAMDHVSNHVGSLDSIQTSFKQTGNPEIATRFQELTQEVRELFAFLG
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	FK98A
Energy difference between WT (input) and mutated protein (by FoldX)	0.140994 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:31)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/be3180638bcffc7/tmp/folded.pdb                (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)

• Minimal score value: -3.5975
• Maximal score value: 0.0
• Average score: -1.583
• Total score value: -158.3018

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	M	A	-0.2072
2	D	A	-1.7740
3	F	A	0.0000
4	T	A	-1.7709
5	E	A	-2.2105
6	R	A	-2.0185
7	L	A	0.0000
8	D	A	-2.3626
9	R	A	-2.7453
10	L	A	0.0000
11	V	A	0.0000
12	K	A	-3.0018
13	F	A	-2.1963
14	A	A	0.0000
15	K	A	-3.5975
16	E	A	-3.0241
17	I	A	0.0000
18	A	A	0.0000
19	K	A	-3.2807
20	F	A	-1.3116
21	F	A	0.0000
22	K	A	-3.4946
23	E	A	-2.9458
24	S	A	-1.8612
25	G	A	-2.0241
26	D	A	-2.2086
27	P	A	-2.5500
28	D	A	-2.8575
29	F	A	-1.8162
30	A	A	0.0000
31	N	A	-3.1506
32	S	A	-2.0575
33	V	A	0.0000
34	D	A	-3.5406
35	N	A	-2.5373
36	V	A	0.0000
37	L	A	-2.0537
38	G	A	-1.7561
39	H	A	-1.9069
40	Y	A	0.0000
41	E	A	-2.1254
42	N	A	-2.4444
43	I	A	0.0000
44	R	A	-2.6480
45	K	A	-3.5089
46	A	A	0.0000
47	F	A	-2.1027
48	K	A	-2.9801
49	H	A	-2.7443
50	G	A	-1.9875
51	D	A	-1.9825
52	P	A	-1.5606
53	A	A	-1.5064
54	R	A	-3.0063
55	A	A	0.0000
56	M	A	-1.4755
57	D	A	-2.8539
58	H	A	-2.3289
59	V	A	0.0000
60	S	A	-1.6424
61	N	A	-1.9525
62	H	A	0.0000
63	V	A	-1.0810
64	G	A	-1.3107
65	S	A	-1.2726
66	L	A	0.0000
67	D	A	-2.1724
68	S	A	-1.2391
69	I	A	0.0000
70	Q	A	-1.7200
71	T	A	-1.5513
72	S	A	-1.3804
73	F	A	0.0000
74	K	A	-2.6123
75	Q	A	-2.3107
76	T	A	-1.4739
77	G	A	-1.7890
78	N	A	-1.7878
79	P	A	-2.0642
80	E	A	-2.5217
81	I	A	0.0000
82	A	A	0.0000
83	T	A	-2.1666
84	R	A	-2.3526
85	F	A	0.0000
86	Q	A	-2.6201
87	E	A	-2.4849
88	L	A	0.0000
89	T	A	0.0000
90	Q	A	-2.7950
91	E	A	-2.4425
92	V	A	0.0000
93	R	A	-2.8381
94	E	A	-3.0963
95	L	A	0.0000
96	F	A	-1.0296
97	A	A	-1.5201
98	K	A	-2.1415	mutated: FK98A
99	L	A	-0.7177
100	G	A	-0.6977

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-1.3959	0.6704
4.5	-1.5012	0.4132
5.0	-1.6283	0.2002
5.5	-1.7517	0.1204
6.0	-1.8438	0.0637
6.5	-1.8858	0.0281
7.0	-1.8815	0.0828
7.5	-1.8493	0.2976
8.0	-1.8023	0.5307
8.5	-1.7439	0.7699
9.0	-1.6722	1.0092